Comparative study of CCSD(T) and DFT methods: Electronic (hyper)polarizabilities of glycine

被引：39

作者：

Alparone, Andrea ^{[1
]}

机构：

[1] Univ Catania, Dept Chem, I-95125 Catania, Italy

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 514卷 / 1-3期

关键词：

NONLINEAR-OPTICAL-PROPERTIES; AROMATIC-AMINO-ACIDS; POLARIZED BASIS-SETS; LEVEL-CORRELATED CALCULATIONS; AB-INITIO; 2ND HYPERPOLARIZABILITY; 2ND-HARMONIC GENERATION; HYPER POLARIZABILITIES; DIPOLE POLARIZABILITY; ADDITIVE-MODEL;

D O I：

10.1016/j.cplett.2011.08.010

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Static electronic (hyper)polarizabilities of the two lowest-energy conformations of glycine have been computed in the gas phase by using high-level ab initio and DFT methods with the POL, LPOLX-ds and LPOLX-fl Sadlej basis sets. Response electric properties from Hartree-Fock, Moller-Plesset and DFT computations have been compared to those calculated with Coupled-Cluster levels. Long-range corrected CAM-B3LYP and omega B97X-D functionals are superior to B3LYP, B3PW91 and mPW1PW91 especially to predict first- and second-order hyperpolarizabilities. The results obtained with the POL, LPOLX-ds and LPOLX-fl basis sets have minor differences. The effects of the different conformation on the response electric properties have been illustrated. (C) 2011 Elsevier B.V. All rights reserved.

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页码：21 / 25

页数：5

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